MMsINC Database Search


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MMsINC code: MMs01072091

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8124 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -5.4626	SlogP: 2.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0354438	Sterimol/B1: 2.37225	Sterimol/B2: 3.01148	Sterimol/B3: 4.44625
Sterimol/B4: 6.97217	Sterimol/L: 15.0456

Surface and Volume Properties
Accessible surface: 498.645	Positive charged surface: 239.244	Negative charged surface: 248.994	Volume: 272.75
Hydrophobic surface: 408.696	Hydrophilic surface: 89.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01072090
CHEMSTAR-ZINC00028113